Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3167 |
3033 |
15.32 |
87.60 |
0.66 |
0.80 |
2 |
A' |
3059 |
2930 |
50.43 |
167.46 |
0.01 |
0.02 |
3 |
A' |
2357 |
2257 |
831.82 |
0.69 |
0.02 |
0.05 |
4 |
A' |
1498 |
1435 |
2.00 |
6.68 |
0.49 |
0.66 |
5 |
A' |
1465 |
1403 |
10.96 |
18.10 |
0.53 |
0.69 |
6 |
A' |
1450 |
1389 |
48.57 |
21.55 |
0.33 |
0.49 |
7 |
A' |
1154 |
1105 |
17.57 |
1.90 |
0.51 |
0.68 |
8 |
A' |
898 |
860 |
29.25 |
11.37 |
0.21 |
0.34 |
9 |
A' |
637 |
610 |
23.67 |
0.47 |
0.73 |
0.84 |
10 |
A' |
187 |
179 |
15.97 |
1.81 |
0.63 |
0.77 |
11 |
A" |
3136 |
3003 |
21.63 |
77.87 |
0.75 |
0.86 |
12 |
A" |
1497 |
1434 |
5.41 |
17.46 |
0.75 |
0.86 |
13 |
A" |
1124 |
1077 |
0.01 |
1.85 |
0.75 |
0.86 |
14 |
A" |
575 |
550 |
18.96 |
0.59 |
0.75 |
0.86 |
15 |
A" |
53 |
51 |
1.73 |
0.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11128.6 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10657.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.068 |
|
|
|
2 |
N |
-0.275 |
|
|
|
3 |
C |
0.215 |
|
|
|
4 |
O |
-0.164 |
|
|
|
5 |
H |
0.054 |
|
|
|
6 |
H |
0.051 |
|
|
|
7 |
H |
0.051 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.384 |
1.208 |
0.000 |
2.673 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.266 |
-0.444 |
-0.014 |
y |
-0.444 |
-24.513 |
-0.005 |
z |
-0.014 |
-0.005 |
-22.486 |
|
Traceless |
| x | y | z |
x |
1.233 |
-0.444 |
-0.014 |
y |
-0.444 |
-2.137 |
-0.005 |
z |
-0.014 |
-0.005 |
0.904 |
|
Polar |
3z2-r2 | 1.808 |
x2-y2 | 2.247 |
xy | -0.444 |
xz | -0.014 |
yz | -0.005 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.672 |
1.922 |
0.002 |
y |
1.922 |
5.280 |
-0.000 |
z |
0.002 |
-0.000 |
2.888 |
<r2> (average value of r
2) Å
2
<r2> |
83.403 |
(<r2>)1/2 |
9.133 |